CID 56939686

1-heptadecanoyl-2-octadecanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C60H114O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C60H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h29-30,57H,4-28,31-56H2,1-3H3/b30-29-/t57-/m1/s1
InChIKey
IFOMBNSOHBUMJF-CGVLFOFASA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-octadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.8615 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.86878 331.7
[M+Na]+ 953.85072 334.5
[M-H]- 929.85422 312.9
[M+NH4]+ 948.89532 338.8
[M+K]+ 969.82466 345.3
[M+H-H2O]+ 913.85876 331.6
[M+HCOO]- 975.85970 325.7
[M+CH3COO]- 989.87535 325.1
[M+Na-2H]- 951.83617 308.1
[M]+ 930.86095 334.0
[M]- 930.86205 334.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.